4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C22H23F3N4O3S — CID 19355569

IUPAC4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(N3CCOCC3)cc2)c1C(F)(F)F
InChIInChI=1S/C22H23F3N4O3S/c1-2-29-21(22(23,24)25)19(15-3-7-17(8-4-15)28-11-13-32-14-12-28)20(27-29)16-5-9-18(10-6-16)33(26,30)31/h3-10H,2,11-14H2,1H3,(H2,26,30,31)
InChIKeyBTBLHGFWJHPBDF-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.74
Rot. Bonds5

About 4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355569) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID19355569
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(N3CCOCC3)cc2)c1C(F)(F)F
InChIInChI=1S/C22H23F3N4O3S/c1-2-29-21(22(23,24)25)19(15-3-7-17(8-4-15)28-11-13-32-14-12-28)20(27-29)16-5-9-18(10-6-16)33(26,30)31/h3-10H,2,11-14H2,1H3,(H2,26,30,31)
InChIKeyBTBLHGFWJHPBDF-UHFFFAOYSA-N
XLogP3.74
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 19355569) is 4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is CCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(N3CCOCC3)cc2)c1C(F)(F)F.
What is the InChIKey of 4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is BTBLHGFWJHPBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-2-29-21(22(23,24)25)19(15-3-7-17(8-4-15)28-11-13-32-14-12-28)20(27-29)16-5-9-18(10-6-16)33(26,30)31/h3-10H,2,11-14H2,1H3,(H2,26,30,31).
What are the key properties of 4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 480.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).